1-bromo-2-iodo-4-octoxybenzene

C14H20BrIO — CID 170320644

IUPAC1-bromo-2-iodo-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(Br)c(I)c1
InChIInChI=1S/C14H20BrIO/c1-2-3-4-5-6-7-10-17-12-8-9-13(15)14(16)11-12/h8-9,11H,2-7,10H2,1H3
InChIKeyKVGDMIBJLJZNHI-UHFFFAOYSA-N
MW411.12 g/mol
LogP5.79
Rot. Bonds8

About 1-bromo-2-iodo-4-octoxybenzene

1-bromo-2-iodo-4-octoxybenzene (PubChem CID 170320644) has the molecular formula C14H20BrIO and a molecular weight of 411.12 g/mol. Its IUPAC name is 1-bromo-2-iodo-4-octoxybenzene.

Molecular Properties

Compound Name1-bromo-2-iodo-4-octoxybenzene
PubChem CID170320644
Molecular FormulaC14H20BrIO
Molecular Weight411.12 g/mol
Exact Mass409.97
IUPAC Name1-bromo-2-iodo-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(Br)c(I)c1
InChIInChI=1S/C14H20BrIO/c1-2-3-4-5-6-7-10-17-12-8-9-13(15)14(16)11-12/h8-9,11H,2-7,10H2,1H3
InChIKeyKVGDMIBJLJZNHI-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.12
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-decoxy-2-iodobenzene
CID 122369744
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-bromo-5-hexoxybenzoyl chloride
CID 142644449
1,4-dipentoxybenzene
CID 18314717
2-bromo-4-hexoxybenzonitrile
CID 107276962
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
1,3-dihexadecoxybenzene
CID 12686834
2-methyl-4-nonoxyaniline
CID 43128997
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodo-4-octoxybenzene?
The IUPAC name of 1-bromo-2-iodo-4-octoxybenzene (CID 170320644) is 1-bromo-2-iodo-4-octoxybenzene.
What is the SMILES notation for 1-bromo-2-iodo-4-octoxybenzene?
The canonical SMILES for 1-bromo-2-iodo-4-octoxybenzene is CCCCCCCCOc1ccc(Br)c(I)c1.
What is the InChIKey of 1-bromo-2-iodo-4-octoxybenzene?
The InChIKey is KVGDMIBJLJZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrIO/c1-2-3-4-5-6-7-10-17-12-8-9-13(15)14(16)11-12/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 1-bromo-2-iodo-4-octoxybenzene?
1-bromo-2-iodo-4-octoxybenzene has a molecular weight of 411.12 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodo-4-octoxybenzene is sourced from PubChem (CID 170320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).